caa a22 4500 605510784 CHVBK 20210128100647.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00894-014-2551-7 doi (NATIONALLICENCE)springer-10.1007/s00894-014-2551-7 Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation [Elektronische Daten] [Qiang Yin, Lin Zhang, Bo Jiang, Qinjian Yin, Kai Du] In this study, molecular dynamics simulations were performed to study the influence of water on polyvinyl formal. The effects of adding different concentrations of water (0, 0.23, 0.47, 0.94, 1.40, 1.86, 2.76, 3.65 and 4.52wt%) to a copolymer of polyvinyl acetal, polyvinyl alcohol, and polyvinyl acetate were investigated. Simulated results clearly indicated that the radius of gyration of the polymer chain decreased whereas the cohesive energy density increased with the addition of water molecules. The diffusion coefficient initially decreased and then monotonically increased with increasing water concentration, and the same trend was observed for the fractional free volume. The results provide insights into the molecular structural and physical properties of polyvinyl formal with different water contents. Springer-Verlag Berlin Heidelberg, 2015 Polyvinyl formal nationallicence Water nationallicence Molecular dynamics simulation nationallicence Yin Qiang Research Center of Laser Fusion, China Academy of Engineering Physics, P.O. Box 919-987, 621900, Sichuan, China aut Zhang Lin Research Center of Laser Fusion, China Academy of Engineering Physics, P.O. Box 919-987, 621900, Sichuan, China aut Jiang Bo College of Chemistry, Sichuan University, 610064, Sichuan, China aut Yin Qinjian College of Chemistry, Sichuan University, 610064, Sichuan, China aut Du Kai Research Center of Laser Fusion, China Academy of Engineering Physics, P.O. Box 919-987, 621900, Sichuan, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-9 1610-2940 21:1<1 2015 21 894 https://doi.org/10.1007/s00894-014-2551-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2551-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yin Qiang Research Center of Laser Fusion, China Academy of Engineering Physics, P.O. Box 919-987, 621900, Sichuan, China aut NATIONALLICENCE 700 1- Zhang Lin Research Center of Laser Fusion, China Academy of Engineering Physics, P.O. Box 919-987, 621900, Sichuan, China aut NATIONALLICENCE 700 1- Jiang Bo College of Chemistry, Sichuan University, 610064, Sichuan, China aut NATIONALLICENCE 700 1- Yin Qinjian College of Chemistry, Sichuan University, 610064, Sichuan, China aut NATIONALLICENCE 700 1- Du Kai Research Center of Laser Fusion, China Academy of Engineering Physics, P.O. Box 919-987, 621900, Sichuan, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/1(2015-01-01), 1-9 1610-2940 21:1<1 2015 21 894